Element = Lattice = Model = Element: Au Lattice: hcp Model: EAM_Dynamo_NormanStarikovStegailov_2012_Au__MO_592431957881_000 Computed model cutoff of 5.599999996572742 Angstroms Computed isolated atomic energy of 0.0 eV for species Au ============================================================================== ============================================================================== Starting optimization to find optimum lattice constant 'a' with c/a fixed to sqrt(8/3) ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.5 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.625 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.75 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.875 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 2.0 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 2.125 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 2.25 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 2.375 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.152920 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.879253568360582, total energy = -17.152919603854333 Attempting to perform relaxation using initial lattice constant guess of a = 2.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.152920 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.879253566998523, total energy = -17.15291960385433 Attempting to perform relaxation using initial lattice constant guess of a = 2.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.152920 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.8792535873129967, total energy = -17.152919603854304 Attempting to perform relaxation using initial lattice constant guess of a = 2.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.152920 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.8792535490356395, total energy = -17.15291960385432 Attempting to perform relaxation using initial lattice constant guess of a = 3.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.152920 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.879253566823899, total energy = -17.152919603854333 Attempting to perform relaxation using initial lattice constant guess of a = 3.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.152920 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8792535775573924, total energy = -17.152919603854357 Attempting to perform relaxation using initial lattice constant guess of a = 3.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.152920 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.879253560304641, total energy = -17.15291960385432 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.152920 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8792535533430046, total energy = -17.152919603854308 Attempting to perform relaxation using initial lattice constant guess of a = 3.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.5 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 3.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.152920 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8792535809800013, total energy = -17.15291960385431 Attempting to perform relaxation using initial lattice constant guess of a = 3.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.152920 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.879253566614352, total energy = -17.15291960385433 Attempting to perform relaxation using initial lattice constant guess of a = 3.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.152920 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8792535660555565, total energy = -17.15291960385433 Attempting to perform relaxation using initial lattice constant guess of a = 4.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.0 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -2.453331 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 4.391598892584443, total energy = -2.453330518781354 Attempting to perform relaxation using initial lattice constant guess of a = 4.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -2.453331 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 4.391598890442401, total energy = -2.453330518781355 Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -2.453331 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 4.391598884132691, total energy = -2.453330518781355 Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.5 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -2.453331 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 4.391598894128402, total energy = -2.453330518781355 Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.75 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.875 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.152920 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.879253566497937, total energy = -17.152919603854325 Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.125 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.25 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.375 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.5 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.625 Angstroms Exception message: Calling kimpy function "compute" failed: the model does not provide an Extension routine! or the model's Extension routine returns error! Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.87925358] Angstroms and c = 3.761441122719255 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.152961 Iterations: 82 Function evaluations: 170 Results for this minimization: a = 2.880915952469815, c = 4.695608288529307, total energy = -17.152960878059883 Attempting to perform relaxation using initial lattice constant guess of a = [2.87925358] Angstroms and c = 3.996531192889208 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.152961 Iterations: 72 Function evaluations: 157 Results for this minimization: a = 2.8809159598271283, c = 4.695608284867944, total energy = -17.152960878059883 Attempting to perform relaxation using initial lattice constant guess of a = [2.87925358] Angstroms and c = 4.231621263059162 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.152961 Iterations: 72 Function evaluations: 155 Results for this minimization: a = 2.8809160242613103, c = 4.695608136474153, total energy = -17.15296087805988 Attempting to perform relaxation using initial lattice constant guess of a = [2.87925358] Angstroms and c = 4.4667113332291155 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -17.152961 Iterations: 68 Function evaluations: 145 Results for this minimization: a = 2.8809160162389373, c = 4.695608177995598, total energy = -17.152960878059876 Attempting to perform relaxation using initial lattice constant guess of a = [2.87925358] Angstroms and c = 4.7018014033990685 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -17.152961 Iterations: 68 Function evaluations: 151 Results for this minimization: a = 2.8809160088123797, c = 4.695608241586925, total energy = -17.152960878059883 Attempting to perform relaxation using initial lattice constant guess of a = [2.87925358] Angstroms and c = 4.9368914735690215 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -17.152961 Iterations: 73 Function evaluations: 153 Results for this minimization: a = 2.8809159875378976, c = 4.695608217646596, total energy = -17.1529608780599 Attempting to perform relaxation using initial lattice constant guess of a = [2.87925358] Angstroms and c = 5.171981543738975 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -17.152961 Iterations: 73 Function evaluations: 158 Results for this minimization: a = 2.8809159943092695, c = 4.69560831952747, total energy = -17.152960878059858 Attempting to perform relaxation using initial lattice constant guess of a = [2.87925358] Angstroms and c = 5.407071613908929 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -17.152961 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 2.8809159886527986, c = 4.695608258609131, total energy = -17.15296087805987 Attempting to perform relaxation using initial lattice constant guess of a = [2.87925358] Angstroms and c = 5.642161684078882 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -17.152961 Iterations: 77 Function evaluations: 159 Results for this minimization: a = 2.880915994076922, c = 4.695608155151984, total energy = -17.15296087805987 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.8809159875378976 Angstroms, c = 4.695608217646596 Angstroms, c/a = 1.629901 Total energy: -17.1529608780599 eV Cohesive energy: -4.288240219514975 eV/atom ============================================================================== ==============================================================================